(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one

C13H16NO+ — CID 6444629

IUPAC(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one
SMILESC[n+]1cccc(/C=C2/CCCCC2=O)c1
InChIInChI=1S/C13H16NO/c1-14-8-4-5-11(10-14)9-12-6-2-3-7-13(12)15/h4-5,8-10H,2-3,6-7H2,1H3/q+1/b12-9-
InChIKeyUFFHVVDMMFJAID-XFXZXTDPSA-N
MW202.28 g/mol
LogP2.04
Rot. Bonds1

About (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one

(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one (PubChem CID 6444629) has the molecular formula C13H16NO+ and a molecular weight of 202.28 g/mol. Its IUPAC name is (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one.

Molecular Properties

Compound Name(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one
PubChem CID6444629
Molecular FormulaC13H16NO+
Molecular Weight202.28 g/mol
Exact Mass202.12
IUPAC Name(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one
SMILESC[n+]1cccc(/C=C2/CCCCC2=O)c1
InChIInChI=1S/C13H16NO/c1-14-8-4-5-11(10-14)9-12-6-2-3-7-13(12)15/h4-5,8-10H,2-3,6-7H2,1H3/q+1/b12-9-
InChIKeyUFFHVVDMMFJAID-XFXZXTDPSA-N
XLogP2.04
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.28
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E)-2-[(3-fluorophenyl)methylidene]cycloheptan-1-one
CID 5469550
(2E)-2-[(4-ethylphenyl)methylidene]cyclopentan-1-one
CID 122707370
2-[(4-tert-butylphenyl)methylidene]cyclohexan-1-one
CID 72644283
2-[(4-fluorophenyl)methylidene]cyclohexan-1-one
CID 54228214
(2Z)-2-[(4-chlorophenyl)methylidene]cyclohexan-1-one
CID 6450877
2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642665
(2E)-2-[(3-propan-2-yloxyphenyl)methylidene]cyclohexan-1-one
CID 68642663
(2E)-2-[(4-chlorophenyl)methylidene]cyclooctan-1-one
CID 12682640
3-[(2-oxocyclohexylidene)methyl]benzonitrile
CID 69381187
2-benzylidenecyclobutan-1-one
CID 73042587
2-[(3-butylphenyl)methylidene]cyclohexan-1-one
CID 68642737
(2Z)-2-[(3-nitrophenyl)methylidene]cyclohexan-1-one
CID 19958941

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one?
The IUPAC name of (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one (CID 6444629) is (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one.
What is the SMILES notation for (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one?
The canonical SMILES for (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one is C[n+]1cccc(/C=C2/CCCCC2=O)c1.
What is the InChIKey of (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one?
The InChIKey is UFFHVVDMMFJAID-XFXZXTDPSA-N. The full InChI is InChI=1S/C13H16NO/c1-14-8-4-5-11(10-14)9-12-6-2-3-7-13(12)15/h4-5,8-10H,2-3,6-7H2,1H3/q+1/b12-9-.
What are the key properties of (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one?
(2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one has a molecular weight of 202.28 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-methylpyridin-1-ium-3-yl)methylidene]cyclohexan-1-one is sourced from PubChem (CID 6444629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).